Time stamp: Sun Jul 12 08:52:02 2020 Arsenic (As) (ICSD 16516) hexagonal

1119 Arsenic (As) (ICSD 16516) hexagonal

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:    10.44   3.76   3.76 120.00  90.00  90.00    127.82  5.840          -23.6 calc'd using PM7
                                       PM7:    10.34   3.94   3.94 120.04  90.32  89.64    138.81  5.377          -25.9 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:    10.12   3.80   3.80 120.08  90.18  89.97    126.73  5.890          -18.0 calc'd using PM6_D3H4
                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 28 2020 @ 14:13:52 Mar 06 2020 @ 13:55:12 ARC file May 22 2020 @ 21:25:59
 For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/

  Optimized PM7 data set:
 MERS=(1,3,3) GNORM=4
 Arsenic (As) (ICSD 16516) hexagonal
 h=0 hr=element
 As    -0.07168592 +1   -0.6690332 +1    0.2428499 +1
 As    -4.71299454 +1   -0.1634971 +1   -0.6345475 +1
 As    -6.99799121 +1   -0.7625343 +1   -1.6497665 +1
 As    -1.26827265 +1   -1.7967084 +1   -1.6992507 +1
 As    -3.52484725 +1   -2.4137791 +1   -0.6495195 +1
 As     2.20913036 +1   -1.8517879 +1    0.2182530 +1
 As     0.00209335 +1   -0.6627880 +1    4.1800313 +1
 As    -4.64402034 +1   -0.1603848 +1    3.3046542 +1
 As    -6.93152831 +1   -0.7657524 +1    2.2890738 +1
 As    -1.20111533 +1   -1.8013174 +1    2.2464471 +1
 As    -3.45669769 +1   -2.4113934 +1    3.2903299 +1
 As     2.28046157 +1   -1.8525702 +1    4.1623130 +1
 As     0.06545534 +1   -0.6567500 +1    8.1193198 +1
 As    -4.57565559 +1   -0.1574875 +1    7.2422079 +1
 As    -6.85852479 +1   -0.7591678 +1    6.2267522 +1
 As    -1.13020155 +1   -1.7935349 +1    6.1821216 +1
 As    -3.38637929 +1   -2.4076365 +1    7.2284748 +1
 As     2.34805602 +1   -1.8473513 +1    8.0951406 +1
 As    -0.12987326 +1    2.7384777 +1   -1.7253557 +1
 As    -4.77486235 +1    3.2416884 +1   -2.6038266 +1
 As    -7.05765464 +1    2.6437157 +1   -3.6191719 +1
 As    -1.32401856 +1    1.6089723 +1   -3.6674730 +1
 As    -3.58080476 +1    0.9941319 +1   -2.6214577 +1
 As     2.15129911 +1    1.5536714 +1   -1.7500996 +1
 As    -0.05623276 +1    2.7421024 +1    2.2119273 +1
 As    -4.70267428 +1    3.2450411 +1    1.3343793 +1
 As    -6.98847781 +1    2.6404941 +1    0.3199363 +1
 As    -1.25753250 +1    1.6041692 +1    0.2769025 +1
 As    -3.51327897 +1    0.9950541 +1    1.3172204 +1
 As     2.22292006 +1    1.5532993 +1    2.1902268 +1
 As     0.00745165 +1    2.7507513 +1    6.1527379 +1
 As    -4.63510440 +1    3.2451928 +1    5.2722255 +1
 As    -6.91936315 +1    2.6459347 +1    4.2581611 +1
 As    -1.18596372 +1    1.6109594 +1    4.2144527 +1
 As    -3.44227843 +1    0.9974386 +1    5.2545794 +1
 As     2.28805543 +1    1.5577661 +1    6.1277991 +1
 As    -0.18728449 +1    6.1435056 +1   -3.6933995 +1
 As    -4.83235503 +1    6.6481469 +1   -4.5729230 +1
 As    -7.11568195 +1    6.0481925 +1   -5.5890308 +1
 As    -1.38411856 +1    5.0159973 +1   -5.6345602 +1
 As    -3.64208147 +1    4.3982367 +1   -4.5901052 +1
 As     2.09152288 +1    4.9603641 +1   -3.7189839 +1
 As    -0.11698258 +1    6.1483397 +1    0.2414222 +1
 As    -4.76002579 +1    6.6499793 +1   -0.6339421 +1
 As    -7.04578007 +1    6.0448730 +1   -1.6492515 +1
 As    -1.31852330 +1    5.0101290 +1   -1.6928065 +1
 As    -3.57314388 +1    4.3992753 +1   -0.6538769 +1
 As     2.16267276 +1    4.9589985 +1    0.2205821 +1
 As    -0.05181500 +1    6.1547840 +1    4.1817943 +1
 As    -4.69454935 +1    6.6512367 +1    3.3018270 +1
 As    -6.97776599 +1    6.0507887 +1    2.2877192 +1
 As    -1.24531637 +1    5.0153698 +1    2.2440861 +1
 As    -3.50218114 +1    4.4027301 +1    3.2851279 +1
 As     2.22950622 +1    4.9645501 +1    4.1578973 +1
 Tv    10.34290470 +1    0.0461852 +1   -0.1065444 +1 
 Tv     0.19580063 +1    0.0058142 +1   11.8168741 +1 
 Tv    -0.17252947 +1   10.2169220 +1   -5.9124668 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(1,3,3) GNORM=4 PM6-D3H4 THREADS=1
 Arsenic (As) (ICSD 16516) hexagonal (PM6-D3H4)

 As    -0.13539324 +1   -0.0032924 +1   -0.0113922 +1
 As    -4.61387031 +1   -0.0195128 +1   -0.0118901 +1
 As    -6.88709210 +1   -1.1200109 +1   -1.9051041 +1
 As    -1.23779507 +1   -1.1121343 +1   -1.9061267 +1
 As    -3.50277929 +1   -2.2074700 +1   -0.0185513 +1
 As     2.14555219 +1   -2.2206258 +1   -0.0147332 +1
 As    -0.13035764 +1   -0.0144739 +1    3.7974661 +1
 As    -4.60758662 +1   -0.0275879 +1    3.7954676 +1
 As    -6.87999873 +1   -1.1206714 +1    1.8959791 +1
 As    -1.22852929 +1   -1.1080942 +1    1.8919623 +1
 As    -3.49400062 +1   -2.2148381 +1    3.7894237 +1
 As     2.14946924 +1   -2.2133122 +1    3.7880032 +1
 As    -0.12536223 +1   -0.0165446 +1    7.6033466 +1
 As    -4.60078316 +1   -0.0270046 +1    7.5969594 +1
 As    -6.87527529 +1   -1.1182971 +1    5.7013838 +1
 As    -1.22365749 +1   -1.1204125 +1    5.7026204 +1
 As    -3.49003748 +1   -2.2160151 +1    7.5916960 +1
 As     2.15462577 +1   -2.2119765 +1    7.5945651 +1
 As    -0.15173261 +1    3.2852413 +1   -1.9233393 +1
 As    -4.62928776 +1    3.2686875 +1   -1.9262504 +1
 As    -6.90057325 +1    2.1723880 +1   -3.8078057 +1
 As    -1.25447621 +1    2.1782915 +1   -3.8173625 +1
 As    -3.51963620 +1    1.0798238 +1   -1.9180562 +1
 As     2.12912460 +1    1.0784631 +1   -1.9153285 +1
 As    -0.14670067 +1    3.2768675 +1    1.8891747 +1
 As    -4.62351177 +1    3.2624985 +1    1.8815635 +1
 As    -6.89247701 +1    2.1765354 +1   -0.0046397 +1
 As    -1.24515293 +1    2.1856665 +1   -0.0172997 +1
 As    -3.51201150 +1    1.0743864 +1    1.8915258 +1
 As     2.13565402 +1    1.0791279 +1    1.8838093 +1
 As    -0.14205182 +1    3.2748060 +1    5.6922987 +1
 As    -4.61585966 +1    3.2645790 +1    5.6840763 +1
 As    -6.88744881 +1    2.1729770 +1    3.7971113 +1
 As    -1.24148641 +1    2.1722137 +1    3.7922195 +1
 As    -3.50602522 +1    1.0749796 +1    5.6933257 +1
 As     2.14158426 +1    1.0804442 +1    5.6896157 +1
 As    -0.17054620 +1    6.5771875 +1   -3.8280855 +1
 As    -4.64369849 +1    6.5658126 +1   -3.8253238 +1
 As    -6.91561943 +1    5.4600878 +1   -5.7174499 +1
 As    -1.27276263 +1    5.4692869 +1   -5.7231335 +1
 As    -3.53704992 +1    4.3734193 +1   -3.8307729 +1
 As     2.11354787 +1    4.3693181 +1   -3.8234735 +1
 As    -0.16710009 +1    6.5662669 +1   -0.0160263 +1
 As    -4.63953640 +1    6.5554902 +1   -0.0208556 +1
 As    -6.91003585 +1    5.4674614 +1   -1.9126481 +1
 As    -1.26389241 +1    5.4734939 +1   -1.9228749 +1
 As    -3.53002427 +1    4.3653729 +1   -0.0229555 +1
 As     2.11916593 +1    4.3745525 +1   -0.0210802 +1
 As    -0.15988491 +1    6.5687193 +1    3.7899848 +1
 As    -4.63299094 +1    6.5580204 +1    3.7824208 +1
 As    -6.90670293 +1    5.4684692 +1    1.8926077 +1
 As    -1.25904971 +1    5.4646519 +1    1.8907039 +1
 As    -3.52393237 +1    4.3682561 +1    3.7794023 +1
 As     2.12388475 +1    4.3689202 +1    3.7826276 +1
 Tv    10.12322288 +1    0.0088014 +1   -0.0120882 +1 
 Tv     0.01942908 +1   -0.0057118 +1   11.4120175 +1 
 Tv    -0.05065788 +1    9.8756270 +1   -5.7135473 +1